MMsINC Database Search


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MMsINC code: MMs02816560

Type: Neutral
Formula: C₂₄H₂₇ClN₄O

SMILES:

Clc1cc(N2CCN(CC2)CCN2CCc3c(n(c4c3cccc4)C)C2=O)ccc1

InChI:

InChI=1/C24H27ClN4O/c1-26-22-8-3-2-7-20(22)21-9-10-29(24(30)23(21)26)16-13-27-11-14-28(15-12-27)19-6-4-5-18(25)17-19/h2-8,17H,9-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.994 kcal/mol

Physical Properties
Molecular Weight: 422.96 g/mol	logS: -4.44849	SlogP: 4.01137	Reactive groups: 0

Topological Properties
Globularity: 0.0283709	Sterimol/B1: 1.969	Sterimol/B2: 3.31568	Sterimol/B3: 4.01659
Sterimol/B4: 7.17157	Sterimol/L: 21.8819

Surface and Volume Properties
Accessible surface: 701.55	Positive charged surface: 462.456	Negative charged surface: 233.535	Volume: 406.5
Hydrophobic surface: 659.428	Hydrophilic surface: 42.122

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02816561
PUBCHEM-ZINC01623023